LAMMPS (28 Mar 2023 - Development)
  using 1 OpenMP thread(s) per MPI task
# Kob and Andersen model Phys. Rev. E 51, 4626 (1995)

units           lj
atom_style      atomic

pair_style      lj/cut 2.5
pair_modify     shift yes

read_data       data.widom.lj
Reading data file ...
  orthogonal box = (0 0 0) to (9.4 9.4 9.4)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  1000 atoms
  reading velocities ...
  1000 velocities
  read_data CPU = 0.006 seconds

pair_coeff      1 1 1.0 1.0 2.5
pair_coeff      1 2 1.5 0.8 2.0
pair_coeff      2 2 0.5 0.88 2.2

neighbor        0.3 bin
neigh_modify    delay 0 every 5 check yes

fix             mywidom all widom 10 100000 2 29494 0.75

fix             1 all langevin 0.75 0.75 0.1 48279 zero yes
fix             2 all nve

timestep        0.002

thermo_style    custom step temp pe etotal press vol density f_mywidom[1] f_mywidom[2] f_mywidom[3]
thermo          10

run             100
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 5 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.181 | 3.181 | 3.181 Mbytes
   Step          Temp          PotEng         TotEng         Press          Volume        Density      f_mywidom[1]   f_mywidom[2]   f_mywidom[3] 
         0   0.75021245    -6.4204308     -5.2962374      7.2962696      830.584        1.2039721      0              0              830.584      
        10   0.7358936     -6.4405082     -5.3377717      7.1699962      830.584        1.2039721     -3.8577501      171.3429       830.584      
        20   0.75426414    -6.4267946     -5.2965298      7.2833985      830.584        1.2039721     -4.0708206      227.63895      830.584      
        30   0.72947489    -6.4064078     -5.3132896      7.3872583      830.584        1.2039721     -4.4304803      367.7146       830.584      
        40   0.73504751    -6.4248725     -5.3234038      7.2927069      830.584        1.2039721     -4.1904189      266.99373      830.584      
        50   0.76497439    -6.4352472     -5.2889331      7.3046861      830.584        1.2039721     -3.8628472      172.51133      830.584      
        60   0.75752861    -6.4147051     -5.2795485      7.4416         830.584        1.2039721     -3.5355467      111.5042       830.584      
        70   0.77775078    -6.4210798     -5.2556202      7.4473703      830.584        1.2039721     -3.4754802      102.92223      830.584      
        80   0.80937104    -6.4320008     -5.2191583      7.4121087      830.584        1.2039721     -3.9287513      188.35625      830.584      
        90   0.76321255    -6.4203633     -5.2766893      7.4307727      830.584        1.2039721     -4.2257529      279.87337      830.584      
       100   0.74561743    -6.4010576     -5.2837499      7.52907        830.584        1.2039721     -3.6817835      135.5099       830.584      
Loop time of 10.2362 on 1 procs for 100 steps with 1000 atoms

Performance: 1688.128 tau/day, 9.769 timesteps/s, 9.769 katom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.058411   | 0.058411   | 0.058411   |   0.0 |  0.57
Neigh   | 0.017611   | 0.017611   | 0.017611   |   0.0 |  0.17
Comm    | 0.001774   | 0.001774   | 0.001774   |   0.0 |  0.02
Output  | 0.00029892 | 0.00029892 | 0.00029892 |   0.0 |  0.00
Modify  | 10.158     | 10.158     | 10.158     |   0.0 | 99.23
Other   |            | 0.0003838  |            |       |  0.00

Nlocal:           1000 ave        1000 max        1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3049 ave        3049 max        3049 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          46176 ave       46176 max       46176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 46176
Ave neighs/atom = 46.176
Neighbor list builds = 10
Dangerous builds = 0
Total wall time: 0:00:10
